CID 73386895

(1r,3s,7r,8e,11s,12r)-12-[(z,2s)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

Structural Information

Molecular Formula
C26H38O4
SMILES
CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\C(C(C)(C)O)OC)C
InChI
InChI=1S/C26H38O4/c1-16(7-10-23(30-6)25(3,4)29)19-11-12-26(5)14-20-17(2)13-22(28)24(20)18(15-27)8-9-21(19)26/h7-8,10,13,15-16,19-21,23-24,29H,9,11-12,14H2,1-6H3/b10-7-,18-8-/t16-,19+,20+,21-,23?,24-,26+/m0/s1
InChIKey
VDDDNUHBNZDCIZ-KKWBKKBKSA-N
Compound name
(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-6-hydroxy-5-methoxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.277 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.284276 205.7
[M+Na]+ 437.266218 209.2
[M-H]- 413.269724 207.0
[M+NH4]+ 432.310823 213.4
[M+K]+ 453.240158 207.6
[M+H-H2O]+ 397.274260 202.4
[M+HCOO]- 459.275201 209.7
[M+CH3COO]- 473.290851 241.5
[M+Na-2H]- 435.251666 198.5
[M]+ 414.27645142 205.5
[M]- 414.27754858 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.